LICENSE.md
MANIFEST.in
README.md
pyproject.toml
src/quacc/__init__.py
src/quacc/settings.py
src/quacc.egg-info/PKG-INFO
src/quacc.egg-info/SOURCES.txt
src/quacc.egg-info/dependency_links.txt
src/quacc.egg-info/entry_points.txt
src/quacc.egg-info/requires.txt
src/quacc.egg-info/top_level.txt
src/quacc/_cli/__init__.py
src/quacc/_cli/cli.py
src/quacc/calculators/__init__.py
src/quacc/calculators/vasp.py
src/quacc/custodian/__init__.py
src/quacc/custodian/vasp.py
src/quacc/presets/__init__.py
src/quacc/presets/vasp/BulkSet.yaml
src/quacc/presets/vasp/MPScanSet.yaml
src/quacc/presets/vasp/QMOFSet.yaml
src/quacc/presets/vasp/SlabSet.yaml
src/quacc/presets/vasp/__init__.py
src/quacc/presets/vasp/magmoms_MP.yaml
src/quacc/presets/vasp/magmoms_base.yaml
src/quacc/presets/vasp/magmoms_qmof.yaml
src/quacc/presets/vasp/setups_pbe54.yaml
src/quacc/presets/vasp/setups_pbe54_MP.yaml
src/quacc/presets/vasp/setups_qmof.yaml
src/quacc/recipes/__init__.py
src/quacc/recipes/dftb/__init__.py
src/quacc/recipes/dftb/core.py
src/quacc/recipes/emt/__init__.py
src/quacc/recipes/emt/core.py
src/quacc/recipes/emt/slabs.py
src/quacc/recipes/emt/_jobflow/__init__.py
src/quacc/recipes/emt/_jobflow/slabs.py
src/quacc/recipes/gaussian/__init__.py
src/quacc/recipes/gaussian/core.py
src/quacc/recipes/gulp/__init__.py
src/quacc/recipes/gulp/core.py
src/quacc/recipes/lj/__init__.py
src/quacc/recipes/lj/core.py
src/quacc/recipes/newtonnet/__init__.py
src/quacc/recipes/newtonnet/core.py
src/quacc/recipes/orca/__init__.py
src/quacc/recipes/orca/core.py
src/quacc/recipes/psi4/__init__.py
src/quacc/recipes/psi4/core.py
src/quacc/recipes/tblite/__init__.py
src/quacc/recipes/tblite/core.py
src/quacc/recipes/vasp/__init__.py
src/quacc/recipes/vasp/core.py
src/quacc/recipes/vasp/mp.py
src/quacc/recipes/vasp/qmof.py
src/quacc/recipes/vasp/slabs.py
src/quacc/schemas/__init__.py
src/quacc/schemas/ase.py
src/quacc/schemas/atoms.py
src/quacc/schemas/cclib.py
src/quacc/schemas/vasp.py
src/quacc/util/__init__.py
src/quacc/util/atoms.py
src/quacc/util/calc.py
src/quacc/util/db.py
src/quacc/util/dicts.py
src/quacc/util/files.py
src/quacc/util/slabs.py
src/quacc/util/thermo.py
src/quacc/util/wflows.py